3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid

C25H37N3O3Si — CID 175096009

About 3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid

3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid (PubChem CID 175096009) has the molecular formula C25H37N3O3Si and a molecular weight of 455.68 g/mol. Its IUPAC name is 3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid
• PubChem CID: 175096009
• Molecular Formula: C25H37N3O3Si
• Molecular Weight: 455.68 g/mol
• Exact Mass: 455.26
• IUPAC Name: 3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid
• SMILES: Cc1ccc(N2NN(C)c3ccc(CCC(=O)O)c(C)c32)cc1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H37N3O3Si/c1-17-9-12-21(15-20(17)16-31-32(7,8)25(3,4)5)28-24-18(2)19(11-14-23(29)30)10-13-22(24)27(6)26-28/h9-10,12-13,15,26H,11,14,16H2,1-8H3,(H,29,30)
• InChIKey: VHTCSLVHMBUUCD-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.68
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid?

The IUPAC name of 3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid (CID 175096009) is 3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid?

The canonical SMILES for 3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid is Cc1ccc(N2NN(C)c3ccc(CCC(=O)O)c(C)c32)cc1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid?

The InChIKey is VHTCSLVHMBUUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3Si/c1-17-9-12-21(15-20(17)16-31-32(7,8)25(3,4)5)28-24-18(2)19(11-14-23(29)30)10-13-22(24)27(6)26-28/h9-10,12-13,15,26H,11,14,16H2,1-8H3,(H,29,30).

What are the key properties of 3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid?

3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid has a molecular weight of 455.68 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 175096009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).